************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:25:29 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.04482126 Isotope 1 1 : 0.00000000 0.00000000 -1.55517874 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.702243 0.000000 1.000000 0.000000 IC 0.702243 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 719663.56 MHz ( 24.005392 cm-1) @ Nuclear repulsion energy : 10.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.79321734 -2.01615724 -6.72517667 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884812 -10.706323 -8.075391 -2.609830 -0.666014 -0.253254 -0.222224 -0.044792 -0.013508 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:25:29 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.570308993 1.84D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.000760 @ MULPOP H 0.16; Cl -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.782269692 3.44D-01 -2.12D-01 5 2 2 0 Virial theorem: -V/T = 1.995965 @ MULPOP H -0.25; Cl 0.25; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.793211127 9.24D-02 -1.09D-02 5 2 2 0 Virial theorem: -V/T = 1.996763 @ MULPOP H -0.24; Cl 0.24; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.794152618 1.66D-02 -9.41D-04 5 2 2 0 Virial theorem: -V/T = 1.996612 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 5 -459.794191650 1.64D-03 -3.90D-05 5 2 2 0 Virial theorem: -V/T = 1.996600 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 6 -459.794191951 2.18D-04 -3.01D-07 5 2 2 0 Virial theorem: -V/T = 1.996605 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 7 -459.794191955 2.59D-05 -3.73D-09 5 2 2 0 Virial theorem: -V/T = 1.996605 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 8 -459.794191955 2.66D-06 -4.94D-11 5 2 2 0 Virial theorem: -V/T = 1.996605 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 9 -459.794191955 5.22D-07 -8.53D-13 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.794191955124 5.22D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82029197 -10.57060741 -8.04566472 -1.24483116 -0.69319634 0.21222929 0.48782825 0.75967123 0.97077075 1.09489482 1.72139322 3.32447353 4.15812113 2 B1 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764 3 B2 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764 4 A2 0.97077075 E(LUMO) : 0.21222929 au (symmetry 1) - E(HOMO) : -0.48551003 au (symmetry 2) ------------------------------------------ gap : 0.69773932 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.794191955124 @ Nuclear repulsion: 10.625000000000 @ Electronic energy: -470.419191955124 @ Final gradient norm: 0.000000521668 Date and time (Linux) : Thu Jan 16 08:25:29 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0001 0.0035 0.0102 -0.7368 -0.7123 -0.0745 -1.2318 2 H :s 0.0000 0.0008 -0.0059 0.3449 0.3173 2.5216 0.1236 3 H :pz 0.0001 0.0014 0.0027 -0.0902 -0.0501 0.0035 0.1531 4 Cl :s -1.0000 -0.0001 -0.0003 0.0095 0.0034 0.0320 -0.0328 5 Cl :s -0.0002 1.0016 -0.0124 0.0720 0.0288 0.1866 -0.2115 6 Cl :s -0.0008 0.0117 0.0022 -0.7544 0.4617 -0.0033 -0.2535 7 Cl :s -0.0003 -0.0028 -0.0004 0.1189 0.2106 -1.9921 1.1726 8 Cl :pz 0.0001 -0.0109 -0.9990 -0.0541 -0.0397 -0.0064 0.0768 9 Cl :pz 0.0000 -0.0011 0.0013 0.1400 0.7308 0.1683 0.4071 10 Cl :pz 0.0000 0.0023 0.0013 -0.0904 -0.1361 0.7754 -1.5052 11 Cl :dxx 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038 12 Cl :dyy 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038 13 Cl :dzz 0.0002 -0.0028 -0.0005 -0.0052 -0.0296 0.0297 -0.2308 Orbital 8 9 10 11 12 13 1 H :s -0.0579 -0.0000 -0.1460 1.5617 -0.2748 8.2055 2 H :s -0.2202 0.0000 -2.3081 -0.5912 -1.0471 -4.1711 3 H :pz 0.1260 -0.0000 -0.2805 -0.9268 -0.2721 2.5767 4 Cl :s -0.1228 0.0000 -0.1988 0.1164 -0.0212 -0.3337 5 Cl :s -0.7889 0.0000 -1.3059 0.7704 0.5119 -2.1710 6 Cl :s -1.7783 0.0000 -3.0276 1.4081 3.5102 -4.0579 7 Cl :s 2.7677 -0.0000 6.0585 -2.0960 1.7653 2.1897 8 Cl :pz -0.0992 -0.0000 0.0513 -0.1376 -0.0449 1.1254 9 Cl :pz -1.2159 -0.0000 0.7617 -0.1569 -0.0805 5.1122 10 Cl :pz 1.1876 0.0000 -1.8930 0.8235 -0.5437 -2.2303 11 Cl :dxx -0.0412 -0.5000 -0.3039 0.2888 -1.1551 0.1305 12 Cl :dyy -0.0412 0.5000 -0.3039 0.2888 -1.1551 0.1305 13 Cl :dzz -0.3767 0.0000 0.0198 -0.4630 -1.0492 -1.3184 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0003 -0.0360 0.1518 -0.2414 1.4420 2 Cl :px 1.0000 0.0030 0.1713 0.0678 -0.1481 3 Cl :px -0.0014 -0.9711 1.6628 0.5852 -0.8611 4 Cl :px -0.0002 -0.0136 -1.9950 -0.4974 0.2413 5 Cl :dxz -0.0005 0.0217 -0.1290 0.8180 1.0187 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0003 -0.0360 0.1518 -0.2414 1.4420 2 Cl :py 1.0000 0.0030 0.1713 0.0678 -0.1481 3 Cl :py -0.0014 -0.9711 1.6628 0.5852 -0.8611 4 Cl :py -0.0002 -0.0136 -1.9950 -0.4974 0.2413 5 Cl :dyz -0.0005 0.0217 -0.1290 0.8180 1.0187 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:25:29 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8203 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0457 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0300 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0300 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -459.9379470505323297 Iter. 1: Coupled cluster CC2 energy : -459.9379447685636251 Iter. 2: Coupled cluster CC2 energy : -459.9382311200928370 Iter. 3: Coupled cluster CC2 energy : -459.9382471633239788 Iter. 4: Coupled cluster CC2 energy : -459.9382453137913558 Iter. 5: Coupled cluster CC2 energy : -459.9382453515718225 Iter. 6: Coupled cluster CC2 energy : -459.9382453504123873 CC2 energy converged to within 0.10D-07 is -459.938245350412 Final 2-norm of the CC vector function: 1.78559944D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7941919551 Total MP2 energy: -459.9379470505 Total CC2 energy: -459.9382453504 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6057436943 16.4831243971 2 0.8185403424 22.2736157494 3 0.8506036382 23.1461024089 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.332501656158229 @@ 1 2 -459.119705007975824 @@ 1 3 -459.087641712231402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1606 % Double Excitation Contribution : 2.8394 % ||T1||/||T2|| : 5.8497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.036372 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.067308 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.037038 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046088 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.046583 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.037038 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046088 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.046584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8947 % Double Excitation Contribution : 2.1053 % ||T1||/||T2|| : 6.8190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.904151 | | 2 2 | 2 1 | 18 | | -0.199779 | | 3 3 | 2 1 | 21 | | -0.199769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.029590 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.047676 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.036570 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.036569 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.029413 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7497 % Double Excitation Contribution : 1.2503 % ||T1||/||T2|| : 8.8870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.700267 | | 3 3 | 1 1 | 20 | | 0.700263 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.025797 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.025796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022364 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5840414859 15.8925772682 2 0.7209506720 19.6180657316 3 0.7676150362 20.8878676757 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.354203864483338 @@ 1 2 -459.217294678436588 @@ 1 3 -459.170630314199741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1917 % Double Excitation Contribution (+/-): 0.2082 % / 0.6001 % ||T1||/||T2|| : 11.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.973430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.026512 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.019626 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022102 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.021836 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.019626 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022102 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.021836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5737 % Double Excitation Contribution (+/-): 0.0925 % / 0.3338 % ||T1||/||T2|| : 15.2824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.908963 | | 2 2 | 1 1 | 17 | | -0.203126 | | 3 3 | 1 1 | 20 | | -0.203129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.014518 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.013693 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.016667 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.016667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.199573 Printed all double excitations greater than 0.013059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7346 % Double Excitation Contribution (+/-): 0.0839 % / 0.1815 % ||T1||/||T2|| : 19.3857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.272154 | | 1 1 | 3 2 | 11 | | 0.212850 | | 2 2 | 1 1 | 17 | | 0.654264 | | 3 3 | 1 1 | 20 | | 0.654268 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010351 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010352 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010352 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010303 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4174703685 11.3599465928 2 0.6235614353 16.9679697952 3 0.8599369971 23.4000760245 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.520774981937961 @@ 2 2 -459.314683915084970 @@ 2 3 -459.078308353312082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9594 % Double Excitation Contribution : 2.0406 % ||T1||/||T2|| : 6.9285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.986237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045346 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.029515 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.033827 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039313 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.054981 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.032295 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.029515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5220 % Double Excitation Contribution : 1.4780 % ||T1||/||T2|| : 8.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.977457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.042867 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.028866 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.028920 | | 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | 0.025637 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.028920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9837 % Double Excitation Contribution : 2.0163 % ||T1||/||T2|| : 6.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.978987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041724 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028569 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.037076 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028400 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022899811 10.9468672395 2 0.5712727711 15.5451228630 3 0.8305539935 22.6005238249 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.535955369314877 @@ 2 2 -459.366972579314279 @@ 2 3 -459.107691356888154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3643 % Double Excitation Contribution (+/-): 0.1785 % / 0.4573 % ||T1||/||T2|| : 12.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.986782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019570 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022218 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017528 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019167 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6543 % Double Excitation Contribution (+/-): 0.0744 % / 0.2712 % ||T1||/||T2|| : 16.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.013195 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013921 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.012205 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199654 Printed all double excitations greater than 0.011758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4820 % Double Excitation Contribution (+/-): 0.1249 % / 0.3931 % ||T1||/||T2|| : 13.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.972034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014395 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4174703685 11.3599465928 2 0.6235614353 16.9679697952 3 0.8599369971 23.4000760245 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.520774981937961 @@ 3 2 -459.314683915084970 @@ 3 3 -459.078308353312082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9594 % Double Excitation Contribution : 2.0406 % ||T1||/||T2|| : 6.9285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.986237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.033827 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045346 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.029515 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039313 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.054981 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.032295 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.029515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5220 % Double Excitation Contribution : 1.4780 % ||T1||/||T2|| : 8.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.977457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.028866 | | 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | 0.025637 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.028920 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.042867 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.028920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9837 % Double Excitation Contribution : 2.0163 % ||T1||/||T2|| : 6.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.978987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028569 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.041724 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.037076 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028400 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022899811 10.9468672395 2 0.5712727711 15.5451228630 3 0.8305539935 22.6005238249 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.535955369314877 @@ 3 2 -459.366972579314279 @@ 3 3 -459.107691356888154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3643 % Double Excitation Contribution (+/-): 0.1785 % / 0.4573 % ||T1||/||T2|| : 12.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.986782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022218 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019167 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025724 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.017528 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6543 % Double Excitation Contribution (+/-): 0.0744 % / 0.2712 % ||T1||/||T2|| : 16.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.013195 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.012205 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013921 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199654 Printed all double excitations greater than 0.011758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4820 % Double Excitation Contribution (+/-): 0.1249 % / 0.3931 % ||T1||/||T2|| : 13.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.972034 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.021144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014395 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8499339903 23.1278803639 2 0.8506034398 23.1460970094 3 0.9322589269 25.3680558433 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.088311360083537 @@ 4 2 -459.087641910658988 @@ 4 3 -459.005986423504282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6089 % Double Excitation Contribution : 1.3911 % ||T1||/||T2|| : 8.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.697887 | | 3 2 | 1 1 | 3 | | 0.697914 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025734 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.025734 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.025733 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.025733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5977 % Double Excitation Contribution : 1.4023 % ||T1||/||T2|| : 8.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699767 | | 3 2 | 1 1 | 3 | | 0.699683 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025777 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6732 % Double Excitation Contribution : 1.3268 % ||T1||/||T2|| : 8.6238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.698357 | | 3 2 | 2 1 | 4 | | 0.698380 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.026978 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.026978 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.026979 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.026979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023037 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8127263537 22.1154090685 2 0.8524698839 23.1968855388 3 0.8910563594 24.2468769478 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.125518996696030 @@ 4 2 -459.085775466492123 @@ 4 3 -459.047188991032158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6362 % Double Excitation Contribution (+/-): 0.0887 % / 0.2751 % ||T1||/||T2|| : 16.5491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700948 | | 3 2 | 1 1 | 3 | | 0.700955 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.012206 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.012205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5855 % Double Excitation Contribution (+/-): 0.0869 % / 0.3276 % ||T1||/||T2|| : 15.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701709 | | 3 2 | 1 1 | 3 | | 0.701711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010178 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003650 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008875 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003651 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.003754 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | 0.003131 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005431 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003754 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.006949 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005431 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.008875 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.006949 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004052 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006014 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.007939 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.003064 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007397 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004938 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005515 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007397 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004284 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006285 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002859 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006285 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004193 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003265 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004884 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003265 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005515 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007397 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006285 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003265 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.004052 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006014 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.007938 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004284 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.003064 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.004193 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007397 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006285 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003265 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004938 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004884 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.002859 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005515 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.002594 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.010829 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.008491 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.004784 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.005419 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005515 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004115 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005147 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004781 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.009359 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.008493 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005418 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005516 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005516 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.007102 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.002896 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004599 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.005058 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004115 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.004054 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004115 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004115 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.009359 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.004781 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005147 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.007208 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.007102 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.003057 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.004054 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.004781 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.002627 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004781 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.002896 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007431 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005277 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003087 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.003681 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003708 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005515 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007431 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005139 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005314 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005277 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007431 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003029 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010574 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.002846 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005207 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005459 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003196 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003637 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003697 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003087 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005277 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004190 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003709 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005515 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007431 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005139 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005314 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005277 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.002931 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003741 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005378 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006684 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | -0.003029 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004190 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003741 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.003681 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010574 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005378 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.002931 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005207 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | 0.002846 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.005459 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003196 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006684 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003637 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | -0.003697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.002575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7223 % Double Excitation Contribution (+/-): 0.0586 % / 0.2191 % ||T1||/||T2|| : 18.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.697621 | | 3 2 | 2 1 | 4 | | 0.697624 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012709 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199722 Printed all double excitations greater than 0.010540 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.9382453504123873 Iter. 1: Coupled cluster CCSD energy : -459.9506554218510246 Iter. 2: Coupled cluster CCSD energy : -459.9529778092268657 Iter. 3: Coupled cluster CCSD energy : -459.9530713853807242 Iter. 4: Coupled cluster CCSD energy : -459.9530641853452266 Iter. 5: Coupled cluster CCSD energy : -459.9530629835101649 Iter. 6: Coupled cluster CCSD energy : -459.9530636626963087 Iter. 7: Coupled cluster CCSD energy : -459.9530636214852279 Iter. 8: Coupled cluster CCSD energy : -459.9530636202297842 CCSD energy converged to within 0.10D-07 is -459.953063620230 Final 2-norm of the CC vector function: 4.90485810D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9382453504 Total CCSD energy: -459.9530636202 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5970912785 16.2476801886 2 0.8084964074 22.0003063754 3 0.8455627988 23.0089341920 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.355972341697282 @@ 1 2 -459.144567212785034 @@ 1 3 -459.107500821421354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4290 % Double Excitation Contribution : 4.5710 % ||T1||/||T2|| : 4.5692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.083622 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.049117 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060745 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.049117 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8681 % Double Excitation Contribution : 4.1319 % ||T1||/||T2|| : 4.8169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.895274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.069498 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042814 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042814 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044794 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043699 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043699 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044794 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043699 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5115 % Double Excitation Contribution : 2.4885 % ||T1||/||T2|| : 6.2598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.696489 | | 3 3 | 1 1 | 20 | | 0.696490 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.035043 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031550 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5767313697 15.6936588877 2 0.7154707603 19.4689497486 3 0.7656774281 20.8351426768 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.376332250497740 @@ 1 2 -459.237592859962376 @@ 1 3 -459.187386192134568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7915 % Double Excitation Contribution (+/-): 0.2151 % / 0.9934 % ||T1||/||T2|| : 9.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.973524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.033299 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.024677 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.029130 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.024677 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.029130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.1047 % / 0.6445 % ||T1||/||T2|| : 11.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.918656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.019482 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019544 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021352 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017953 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021352 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5795 % Double Excitation Contribution (+/-): 0.1092 % / 0.3113 % ||T1||/||T2|| : 15.3881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.242512 | | 1 1 | 3 2 | 11 | | 0.200366 | | 2 2 | 1 1 | 17 | | 0.661463 | | 3 3 | 1 1 | 20 | | 0.661463 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012988 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012988 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012988 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199579 Printed all double excitations greater than 0.012970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4144298918 11.2772110145 2 0.6198987589 16.8683032998 3 0.8505030669 23.1433657244 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.538633728405387 @@ 2 2 -459.333164861327418 @@ 2 3 -459.102560553357250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1061 % Double Excitation Contribution : 2.8939 % ||T1||/||T2|| : 5.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.049504 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035230 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044648 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.040411 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.067153 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037234 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4845 % Double Excitation Contribution : 2.5155 % ||T1||/||T2|| : 6.2253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059323 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041169 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034377 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0853 % Double Excitation Contribution : 3.9147 % ||T1||/||T2|| : 4.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.969929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.059116 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053345 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039571 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3997978433 10.8790527193 2 0.5690483254 15.4845926162 3 0.8230053900 22.3951158741 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.553265776968146 @@ 2 2 -459.384015294839003 @@ 2 3 -459.130058230233033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1744 % Double Excitation Contribution (+/-): 0.1776 % / 0.6480 % ||T1||/||T2|| : 10.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019332 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.025034 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020247 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4664 % Double Excitation Contribution (+/-): 0.0762 % / 0.4574 % ||T1||/||T2|| : 13.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017807 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017879 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015399 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0579 % Double Excitation Contribution (+/-): 0.1413 % / 0.8008 % ||T1||/||T2|| : 10.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019412 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4144298918 11.2772110145 2 0.6198987589 16.8683032998 3 0.8505030669 23.1433657244 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.538633728405387 @@ 3 2 -459.333164861327475 @@ 3 3 -459.102560553357250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1061 % Double Excitation Contribution : 2.8939 % ||T1||/||T2|| : 5.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044648 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.049504 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035230 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.040411 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.067153 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037234 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4845 % Double Excitation Contribution : 2.5155 % ||T1||/||T2|| : 6.2253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.041169 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034377 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059323 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0853 % Double Excitation Contribution : 3.9147 % ||T1||/||T2|| : 4.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.969929 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.059116 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053345 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3997978433 10.8790527193 2 0.5690483254 15.4845926162 3 0.8230053900 22.3951158741 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.553265776968146 @@ 3 2 -459.384015294839003 @@ 3 3 -459.130058230233033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1744 % Double Excitation Contribution (+/-): 0.1776 % / 0.6480 % ||T1||/||T2|| : 10.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.025034 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020247 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030981 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4664 % Double Excitation Contribution (+/-): 0.0762 % / 0.4574 % ||T1||/||T2|| : 13.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017807 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015399 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017879 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0579 % Double Excitation Contribution (+/-): 0.1413 % / 0.8008 % ||T1||/||T2|| : 10.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971790 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019412 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8437567793 22.9597899026 2 0.8455627151 23.0089319155 3 0.9267691681 25.2186719059 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.109306840881175 @@ 4 2 -459.107500905081906 @@ 4 3 -459.026294452174000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2102 % Double Excitation Contribution : 2.7898 % ||T1||/||T2|| : 5.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693820 | | 3 2 | 1 1 | 3 | | 0.693818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.021813 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.011569 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.011569 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020761 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008241 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.021813 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020761 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008241 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015513 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.015982 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.031766 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.031766 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010164 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020402 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020402 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010409 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011410 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.031766 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020402 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015513 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.015982 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010164 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010409 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.031766 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020402 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011410 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.031450 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014537 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.031450 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017172 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009680 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026232 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014537 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.031450 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.031450 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017172 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.007892 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017172 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009680 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009680 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017172 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009680 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026232 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.007892 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026232 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026232 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.022805 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018002 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.006946 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.006915 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.022805 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.012869 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018002 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.022805 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.021776 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007276 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.006957 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.006944 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.014516 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018002 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.022805 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008460 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.012869 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018002 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011493 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.021776 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007191 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.014516 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008460 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.021776 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.006946 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.021776 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011493 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.006957 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007192 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007276 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.006944 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.014516 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.014516 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.006915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.006681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2039 % Double Excitation Contribution : 2.7961 % ||T1||/||T2|| : 5.8961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695390 | | 3 2 | 1 1 | 3 | | 0.695390 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.034985 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.034985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4759 % Double Excitation Contribution : 2.5241 % ||T1||/||T2|| : 6.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.695191 | | 3 2 | 2 1 | 4 | | 0.695189 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.033881 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.033881 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.033881 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.033881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031775 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8090595055 22.0156290528 2 0.8450208853 22.9941879763 3 0.8876830691 24.1550850494 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.144004114731729 @@ 4 2 -459.108042734892877 @@ 4 3 -459.065380551150042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3784 % Double Excitation Contribution (+/-): 0.0952 % / 0.5263 % ||T1||/||T2|| : 12.6446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700479 | | 3 2 | 1 1 | 3 | | 0.700479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010246 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005656 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004747 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005656 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.009620 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003980 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004747 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010246 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.009620 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003980 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.005254 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003579 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007567 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010259 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005012 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007862 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006596 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005450 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015471 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003194 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006038 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003168 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007190 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004690 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004321 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010153 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.005009 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003983 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005501 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005450 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015471 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003194 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004321 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010153 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.005254 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003579 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007567 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010259 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006038 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005012 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003168 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.005009 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007862 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007190 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003983 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006596 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005501 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004690 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006626 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007468 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011154 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015661 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004346 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004843 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005278 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007468 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015661 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006626 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.008827 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004166 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.004364 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004346 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.008827 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.009229 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004364 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012969 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004843 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004166 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009848 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012969 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005278 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004234 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003874 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004417 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011606 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005680 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007169 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009060 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003361 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011608 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004250 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005077 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005944 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003650 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003963 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003515 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004780 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003874 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004417 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011606 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.003933 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005680 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007169 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009060 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003749 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003389 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005556 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005568 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007152 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003361 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004780 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003933 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005556 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004234 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011608 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005568 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003749 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003389 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005077 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004250 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005944 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003650 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007152 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003963 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.003154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1363 % Double Excitation Contribution (+/-): 0.1281 % / 0.7356 % ||T1||/||T2|| : 10.7134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701300 | | 3 2 | 1 1 | 3 | | 0.701300 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.019960 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.019960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4884 % Double Excitation Contribution (+/-): 0.0665 % / 0.4451 % ||T1||/||T2|| : 13.9453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.697818 | | 3 2 | 2 1 | 4 | | 0.697818 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017522 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014305 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.9530636202297842 Iter. 1: Coupled cluster CC3 energy : -459.9549392950696642 Iter. 2: Coupled cluster CC3 energy : -459.9550678480666193 Iter. 3: Coupled cluster CC3 energy : -459.9550843027212181 Iter. 4: Coupled cluster CC3 energy : -459.9550845221577333 Iter. 5: Coupled cluster CC3 energy : -459.9550845689299763 Iter. 6: Coupled cluster CC3 energy : -459.9550845446780727 Iter. 7: Coupled cluster CC3 energy : -459.9550845321867314 Iter. 8: Coupled cluster CC3 energy : -459.9550845318760821 CC3 energy converged to within 0.10D-07 is -459.955084531876 Final 2-norm of the CC vector function: 4.22791091D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9530636202 Total CC3 energy: -459.9550845319 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.845563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5957962806 16.2124415032 2 0.8070628470 21.9612972108 3 0.8433625046 22.9490611416 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.359288251241480 @@ 1 2 -459.148021684895525 @@ 1 3 -459.111722027253052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8394 % Double Excitation Contribution : 5.1606 % ||T1||/||T2|| : 4.2869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088736 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053533 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064796 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053533 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194771 Printed all double excitations greater than 0.045434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5405 % Double Excitation Contribution : 4.4595 % ||T1||/||T2|| : 4.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.892715 | | 2 2 | 1 1 | 17 | | 0.197220 | | 3 3 | 1 1 | 20 | | 0.197220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.072572 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044219 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044219 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046432 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045314 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045314 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046432 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045314 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1667 % Double Excitation Contribution : 2.8333 % ||T1||/||T2|| : 5.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.695144 | | 3 3 | 1 1 | 20 | | 0.695144 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.046231 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.046231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033665 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595797 16.212451 2 0.807064 21.961329 3 0.843364 22.949111 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.111720190963126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8394 % Double Excitation Contribution : 5.1606 % ||T1||/||T2|| : 4.2869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088736 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053533 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064796 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053533 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194771 Printed all double excitations greater than 0.045434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5405 % Double Excitation Contribution : 4.4595 % ||T1||/||T2|| : 4.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.892715 | | 2 2 | 1 1 | 17 | | 0.197220 | | 3 3 | 1 1 | 20 | | 0.197220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.072572 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044219 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044219 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046432 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045314 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045314 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046432 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045314 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1667 % Double Excitation Contribution : 2.8333 % ||T1||/||T2|| : 5.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.695144 | | 3 3 | 1 1 | 20 | | 0.695144 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.046231 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.046231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033665 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595820 16.213091 2 0.807088 21.961992 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.147996144626916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8468 % Double Excitation Contribution : 5.1532 % ||T1||/||T2|| : 4.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088671 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053471 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064753 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053471 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5441 % Double Excitation Contribution : 4.4559 % ||T1||/||T2|| : 4.6306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.892736 | | 2 2 | 1 1 | 17 | | 0.197214 | | 3 3 | 1 1 | 20 | | 0.197214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.072544 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044203 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044203 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046411 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045294 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045294 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046411 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045294 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.195493 Printed all double excitations greater than 0.042218 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595930 16.216085 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595930 16.216084 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.359154387605940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8902 % Double Excitation Contribution : 5.1098 % ||T1||/||T2|| : 4.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.970159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088356 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053137 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064480 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053137 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045210 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.765677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5757494122 15.6669384628 2 0.7144401246 19.4409047256 3 0.7642103560 20.7952216133 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.379335119720793 @@ 1 2 -459.240644407272327 @@ 1 3 -459.190874175912938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6486 % Double Excitation Contribution (+/-): 0.2395 % / 1.1120 % ||T1||/||T2|| : 8.5437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035385 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026677 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031017 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026677 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2014 % Double Excitation Contribution (+/-): 0.1100 % / 0.6887 % ||T1||/||T2|| : 11.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.916907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.020108 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020243 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021918 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018627 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021918 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5562 % Double Excitation Contribution (+/-): 0.1138 % / 0.3300 % ||T1||/||T2|| : 14.9775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.245231 | | 2 2 | 1 1 | 17 | | 0.661152 | | 3 3 | 1 1 | 20 | | 0.661152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005161 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007309 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.003677 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002711 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.005187 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.003020 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.006346 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003286 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.002720 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.006072 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003390 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.004150 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.003871 | | 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.003210 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003898 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.004072 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (-) 140 | -0.002775 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003178 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006180 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006608 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.005956 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006157 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008670 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002708 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005623 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005364 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004939 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003423 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003835 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006348 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004802 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.006072 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003390 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.004150 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.003871 | | 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.003210 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003898 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.004072 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (-) 194 | 0.002775 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003178 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006180 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006608 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.005956 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006157 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008670 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002708 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005623 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005364 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004939 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003423 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003835 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006348 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004802 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003831 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012618 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003869 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003869 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.007244 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003831 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003191 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.002786 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008784 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005568 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008236 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003396 | | 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.003337 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.009247 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004362 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013192 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005642 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.004796 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.006610 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.002840 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009083 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004553 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.004721 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.005638 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.004976 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.002787 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.004072 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013192 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003423 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009083 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003835 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.002787 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.003344 | | 1 1 2 2 | 5 2 1 1 | 11 8 | (-) 316 | 0.002915 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004070 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.003344 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011548 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004070 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003191 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.002786 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008784 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005568 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008236 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003396 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.004072 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013192 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003423 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009083 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003835 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.002787 | | 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.003337 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.009247 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004362 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013192 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005642 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.004796 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.006610 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.002840 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009083 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004553 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.004721 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.005638 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.004976 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.002787 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.003344 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004070 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.003344 | | 1 1 3 3 | 5 2 1 1 | 12 9 | (-) 448 | 0.002915 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004070 | | 3 4 2 1 | 1 1 1 1 | 3 1 | (-) 497 | 0.002775 | | 2 4 3 1 | 1 1 1 1 | 6 1 | (-) 509 | 0.002775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199556 Printed all double excitations greater than 0.002665 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575749 15.666917 2 0.714440 19.440912 3 0.764211 20.795239 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.190873526719940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6486 % Double Excitation Contribution (+/-): 0.2395 % / 1.1120 % ||T1||/||T2|| : 8.5437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035386 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026677 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031017 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026677 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2014 % Double Excitation Contribution (+/-): 0.1100 % / 0.6887 % ||T1||/||T2|| : 11.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.916908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.020108 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020243 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021918 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018627 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021918 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5562 % Double Excitation Contribution (+/-): 0.1138 % / 0.3300 % ||T1||/||T2|| : 14.9775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.245229 | | 2 2 | 1 1 | 17 | | 0.661153 | | 3 3 | 1 1 | 20 | | 0.661152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005161 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007309 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.003677 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002711 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.005187 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.003020 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.006346 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003286 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.002720 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.006072 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003390 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.004150 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.003871 | | 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.003210 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003898 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.004072 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (-) 140 | -0.002775 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003178 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006180 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006608 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.005956 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006157 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008670 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002708 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005623 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005364 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004939 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003423 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003835 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006348 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004802 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.006072 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003390 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.004150 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.003871 | | 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.003210 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003898 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.004072 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (-) 194 | 0.002775 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003178 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006180 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006608 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.005956 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006157 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008670 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002708 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005623 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005364 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004939 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003423 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003835 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006348 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004802 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003831 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012618 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003869 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003869 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.007244 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003831 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003191 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.002786 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008784 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005568 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008236 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003396 | | 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.003337 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.009247 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004362 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013192 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005642 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.004796 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.006610 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.002840 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009083 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004553 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.004721 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.005638 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.004976 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.002787 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.004072 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013192 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003423 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009083 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003835 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.002787 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.003344 | | 1 1 2 2 | 5 2 1 1 | 11 8 | (-) 316 | 0.002915 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004070 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.003344 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011548 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004070 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003191 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.002786 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008784 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005568 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008236 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003396 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.004072 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013192 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003423 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009083 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003835 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.002787 | | 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.003337 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.009247 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004362 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013192 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005642 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.004796 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.006610 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.002840 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009083 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004553 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.004721 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.005638 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.004976 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.002787 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.003344 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004070 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.003344 | | 1 1 3 3 | 5 2 1 1 | 12 9 | (-) 448 | 0.002915 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004070 | | 3 4 2 1 | 1 1 1 1 | 3 1 | (-) 497 | 0.002775 | | 2 4 3 1 | 1 1 1 1 | 6 1 | (-) 509 | 0.002775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199556 Printed all double excitations greater than 0.002665 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575769 15.667467 2 0.714467 19.441639 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.240617414191718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6508 % Double Excitation Contribution (+/-): 0.2390 % / 1.1102 % ||T1||/||T2|| : 8.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035355 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026644 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.030991 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026644 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.030991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2021 % Double Excitation Contribution (+/-): 0.1099 % / 0.6880 % ||T1||/||T2|| : 11.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.916917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.020098 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020233 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021908 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018616 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021908 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017865 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575828 15.669077 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.379256540450115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6577 % Double Excitation Contribution (+/-): 0.2379 % / 1.1044 % ||T1||/||T2|| : 8.5731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035264 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026542 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.030906 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026542 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.030906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023172 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.850503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4131793311 11.2431815255 2 0.6177479008 16.8097754739 3 0.8491369552 23.1061919335 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.541905200801409 @@ 2 2 -459.337336631064318 @@ 2 3 -459.105947576723452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8143 % Double Excitation Contribution : 3.1857 % ||T1||/||T2|| : 5.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.053259 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035915 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047628 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043314 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070846 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039052 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3406 % Double Excitation Contribution : 2.6594 % ||T1||/||T2|| : 6.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.061875 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042212 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034845 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7330 % Double Excitation Contribution : 4.2670 % ||T1||/||T2|| : 4.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.967871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062108 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.054936 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041313 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.849137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413180 11.243194 2 0.617749 16.809808 3 0.849138 23.106209 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.105946940769513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8143 % Double Excitation Contribution : 3.1857 % ||T1||/||T2|| : 5.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.053259 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035915 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047628 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043314 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070846 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039052 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3406 % Double Excitation Contribution : 2.6594 % ||T1||/||T2|| : 6.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.061875 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042212 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034845 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7330 % Double Excitation Contribution : 4.2670 % ||T1||/||T2|| : 4.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.967871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062108 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.054936 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041313 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413300 11.246463 2 0.617947 16.815199 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413300 11.246461 2 0.617947 16.815195 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.337137470943503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8376 % Double Excitation Contribution : 3.1624 % ||T1||/||T2|| : 5.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.052936 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035860 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047392 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043109 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070530 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038922 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3509 % Double Excitation Contribution : 2.6491 % ||T1||/||T2|| : 6.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.061707 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042138 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034812 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032552 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413396 11.249087 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.541688184861925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8552 % Double Excitation Contribution : 3.1448 % ||T1||/||T2|| : 5.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.052694 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035816 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047212 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.042956 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070292 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038828 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035467 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.823005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3987073126 10.8493778709 2 0.5673578106 15.4385913680 3 0.8219182832 22.3655341946 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.556377219260582 @@ 2 2 -459.387726721304887 @@ 2 3 -459.133166248628640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0901 % Double Excitation Contribution (+/-): 0.1965 % / 0.7134 % ||T1||/||T2|| : 10.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020941 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026894 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021693 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4375 % Double Excitation Contribution (+/-): 0.0797 % / 0.4828 % ||T1||/||T2|| : 13.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018411 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018118 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015638 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.015000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9630 % Double Excitation Contribution (+/-): 0.1522 % / 0.8848 % ||T1||/||T2|| : 9.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034027 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020366 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.821918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398707 10.849374 2 0.567358 15.438609 3 0.821918 22.365535 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.133166205596751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0901 % Double Excitation Contribution (+/-): 0.1965 % / 0.7134 % ||T1||/||T2|| : 10.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020941 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026894 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021693 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4375 % Double Excitation Contribution (+/-): 0.0797 % / 0.4828 % ||T1||/||T2|| : 13.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018411 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018118 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015638 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.015000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9630 % Double Excitation Contribution (+/-): 0.1522 % / 0.8848 % ||T1||/||T2|| : 9.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034027 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020366 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398825 10.852584 2 0.567547 15.443749 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398825 10.852584 2 0.567547 15.443746 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.387537284279972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0974 % Double Excitation Contribution (+/-): 0.1949 % / 0.7077 % ||T1||/||T2|| : 10.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020782 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026725 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021580 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4397 % Double Excitation Contribution (+/-): 0.0794 % / 0.4809 % ||T1||/||T2|| : 13.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018372 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018098 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015617 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014971 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398897 10.854552 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.556187077266543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1014 % Double Excitation Contribution (+/-): 0.1940 % / 0.7047 % ||T1||/||T2|| : 10.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020704 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026639 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021517 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018959 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.850503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4131793311 11.2431815255 2 0.6177479008 16.8097754739 3 0.8491369552 23.1061919335 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.541905200801409 @@ 3 2 -459.337336631064261 @@ 3 3 -459.105947576723452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8143 % Double Excitation Contribution : 3.1857 % ||T1||/||T2|| : 5.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047628 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.053259 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035915 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043314 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070846 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039052 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3406 % Double Excitation Contribution : 2.6594 % ||T1||/||T2|| : 6.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042212 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034845 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.061875 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7330 % Double Excitation Contribution : 4.2670 % ||T1||/||T2|| : 4.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.967871 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062108 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.054936 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041313 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.849137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413180 11.243194 2 0.617749 16.809808 3 0.849138 23.106209 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.105946940769513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8143 % Double Excitation Contribution : 3.1857 % ||T1||/||T2|| : 5.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047628 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.053259 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035915 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043314 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070846 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039052 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3406 % Double Excitation Contribution : 2.6594 % ||T1||/||T2|| : 6.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042212 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034845 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.061875 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7330 % Double Excitation Contribution : 4.2670 % ||T1||/||T2|| : 4.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.967871 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062108 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.054936 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041313 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413300 11.246463 2 0.617947 16.815199 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413300 11.246461 2 0.617947 16.815195 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.337137470943503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8376 % Double Excitation Contribution : 3.1624 % ||T1||/||T2|| : 5.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047392 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.052936 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035860 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043109 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070530 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038922 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3509 % Double Excitation Contribution : 2.6491 % ||T1||/||T2|| : 6.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042138 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034812 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.061707 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032552 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413396 11.249087 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.541688184861925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8552 % Double Excitation Contribution : 3.1448 % ||T1||/||T2|| : 5.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047212 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.052694 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035816 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.042956 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070292 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038828 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035467 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.823005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3987073126 10.8493778709 2 0.5673578106 15.4385913680 3 0.8219182832 22.3655341946 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.556377219260582 @@ 3 2 -459.387726721304887 @@ 3 3 -459.133166248628640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0901 % Double Excitation Contribution (+/-): 0.1965 % / 0.7134 % ||T1||/||T2|| : 10.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026894 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021693 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032742 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4375 % Double Excitation Contribution (+/-): 0.0797 % / 0.4828 % ||T1||/||T2|| : 13.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018411 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015638 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018118 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.015000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9630 % Double Excitation Contribution (+/-): 0.1522 % / 0.8848 % ||T1||/||T2|| : 9.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971046 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.020545 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020366 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.821918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398707 10.849374 2 0.567358 15.438609 3 0.821918 22.365535 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.133166205596751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0901 % Double Excitation Contribution (+/-): 0.1965 % / 0.7134 % ||T1||/||T2|| : 10.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026894 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021693 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032742 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4375 % Double Excitation Contribution (+/-): 0.0797 % / 0.4828 % ||T1||/||T2|| : 13.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018411 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015638 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018118 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.015000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9630 % Double Excitation Contribution (+/-): 0.1522 % / 0.8848 % ||T1||/||T2|| : 9.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971046 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.020545 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020366 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398825 10.852584 2 0.567547 15.443749 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398825 10.852584 2 0.567547 15.443746 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.387537284279972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0974 % Double Excitation Contribution (+/-): 0.1949 % / 0.7077 % ||T1||/||T2|| : 10.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026725 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021580 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032586 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4397 % Double Excitation Contribution (+/-): 0.0794 % / 0.4809 % ||T1||/||T2|| : 13.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018372 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015617 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018098 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014971 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398897 10.854552 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.556187077266543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1014 % Double Excitation Contribution (+/-): 0.1940 % / 0.7047 % ||T1||/||T2|| : 10.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026639 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021517 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032503 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018959 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.926769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8416882373 22.9035020090 2 0.8432870110 22.9470068550 3 0.9247875569 25.1647495240 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.113396294619406 @@ 4 2 -459.111797520897881 @@ 4 3 -459.030296974953103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0479 % Double Excitation Contribution : 2.9521 % ||T1||/||T2|| : 5.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693056 | | 3 2 | 1 1 | 3 | | 0.693055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022167 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012041 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012041 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021251 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008182 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022167 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021251 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008182 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015850 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016411 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032242 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032242 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010579 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020736 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020736 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010656 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011549 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032242 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020736 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015850 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016411 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010579 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010656 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032242 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020736 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011549 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032132 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018497 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032132 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018272 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009611 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026613 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018497 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032132 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032132 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018272 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008432 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018272 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009611 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009611 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018272 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009611 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026613 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008432 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026613 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026613 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023439 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018608 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007325 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007034 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023439 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013306 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018608 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023439 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022368 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007671 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007316 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007252 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015028 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018608 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023439 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008673 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013306 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018608 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011770 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022368 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007454 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015028 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008673 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022368 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007325 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022368 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011770 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007316 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007454 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007671 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007252 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015028 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015028 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.006873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8402 % Double Excitation Contribution : 3.1598 % ||T1||/||T2|| : 5.5360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693972 | | 3 2 | 1 1 | 3 | | 0.693973 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.046572 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.046572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3739 % Double Excitation Contribution : 2.6261 % ||T1||/||T2|| : 6.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.694520 | | 3 2 | 2 1 | 4 | | 0.694518 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.034436 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.034436 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.034436 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.034436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032411 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.924788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841690 22.903542 2 0.843289 22.947055 3 0.924789 25.164793 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.030295391220761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0479 % Double Excitation Contribution : 2.9521 % ||T1||/||T2|| : 5.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693056 | | 3 2 | 1 1 | 3 | | 0.693056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022167 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012041 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012041 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021251 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008182 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022167 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021251 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008182 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015850 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016411 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032242 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032242 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010579 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020736 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020736 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010656 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011549 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032242 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020736 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015850 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016411 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010579 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010656 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032242 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020736 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011549 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032132 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018497 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032132 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018272 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009611 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026613 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018497 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032132 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032132 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018272 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008432 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018272 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009611 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009611 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018272 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009611 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026613 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008432 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026613 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026613 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023439 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018608 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007325 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007034 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023439 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013306 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018608 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023439 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022368 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007671 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007316 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007252 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015028 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018608 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023439 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008673 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013306 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018608 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011770 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022368 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007454 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015028 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008673 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022368 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007325 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022368 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011770 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007316 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007454 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007671 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007252 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015028 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015028 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.006873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8402 % Double Excitation Contribution : 3.1598 % ||T1||/||T2|| : 5.5360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693972 | | 3 2 | 1 1 | 3 | | 0.693973 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.046572 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.046572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3739 % Double Excitation Contribution : 2.6261 % ||T1||/||T2|| : 6.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.694520 | | 3 2 | 2 1 | 4 | | 0.694518 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.034436 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.034436 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.034436 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.034436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032411 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841752 22.905249 2 0.843365 22.949132 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.111719412716070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0522 % Double Excitation Contribution : 2.9478 % ||T1||/||T2|| : 5.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693072 | | 3 2 | 1 1 | 3 | | 0.693072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022155 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012024 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012024 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021239 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008180 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022155 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021239 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008180 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015844 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016399 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032225 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032225 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010568 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020724 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020724 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010647 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011544 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032225 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020724 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015844 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016399 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010568 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010647 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032225 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020724 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011544 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032102 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018433 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032102 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018254 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009609 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026604 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018433 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032102 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032102 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018254 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008424 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018254 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009609 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009609 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018254 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009609 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026604 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008424 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026604 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026604 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023419 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018596 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007316 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007030 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023419 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013295 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018596 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023419 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022355 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007663 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007301 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007248 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015018 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018596 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023419 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008660 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013295 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018596 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011763 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022355 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007449 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015018 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008660 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022355 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007316 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022355 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011763 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007301 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007449 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007663 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007248 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015018 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015018 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.006868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8534 % Double Excitation Contribution : 3.1466 % ||T1||/||T2|| : 5.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694015 | | 3 2 | 1 1 | 3 | | 0.694015 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.046156 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.046156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.841752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841754 22.905279 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.113331004938857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0522 % Double Excitation Contribution : 2.9478 % ||T1||/||T2|| : 5.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693072 | | 3 2 | 1 1 | 3 | | 0.693072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022155 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012024 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012024 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021239 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008180 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022155 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021239 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008180 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015844 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016399 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032225 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032225 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010568 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020724 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020724 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010647 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011544 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032225 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020724 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015844 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016399 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010568 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010647 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032225 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020724 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011544 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032102 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018433 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032102 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018254 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009609 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026604 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018433 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032102 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032102 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018254 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008424 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018254 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009609 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009609 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018254 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009609 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026604 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008424 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026604 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026604 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023419 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018596 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007316 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007030 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023419 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013295 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018596 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023419 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022355 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007663 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007301 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007248 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015018 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018596 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023419 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008660 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013295 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018596 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011763 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022355 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007449 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015018 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008660 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022355 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007316 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022355 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011763 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007301 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007449 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007663 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007248 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015018 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015018 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.006868 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.887683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8069501318 21.9582300736 2 0.8430034996 22.9392921191 3 0.8858754261 24.1058965823 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.148134400115225 @@ 4 2 -459.112081032232538 @@ 4 3 -459.069209105757750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3346 % Double Excitation Contribution (+/-): 0.0979 % / 0.5675 % ||T1||/||T2|| : 12.2185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700199 | | 3 2 | 1 1 | 3 | | 0.700199 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016699 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0005 % Double Excitation Contribution (+/-): 0.1568 % / 0.8427 % ||T1||/||T2|| : 9.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.700620 | | 3 2 | 1 1 | 3 | | 0.700620 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.023819 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.027157 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.027157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4678 % Double Excitation Contribution (+/-): 0.0696 % / 0.4627 % ||T1||/||T2|| : 13.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.697542 | | 3 2 | 2 1 | 4 | | 0.697542 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017745 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014591 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.806951 21.958258 2 0.843004 22.939316 3 0.885877 24.105927 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.069207981597117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3346 % Double Excitation Contribution (+/-): 0.0979 % / 0.5675 % ||T1||/||T2|| : 12.2185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700200 | | 3 2 | 1 1 | 3 | | 0.700200 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016699 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0005 % Double Excitation Contribution (+/-): 0.1568 % / 0.8427 % ||T1||/||T2|| : 9.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.700620 | | 3 2 | 1 1 | 3 | | 0.700620 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.023819 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.027157 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.027157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4678 % Double Excitation Contribution (+/-): 0.0696 % / 0.4627 % ||T1||/||T2|| : 13.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.697542 | | 3 2 | 2 1 | 4 | | 0.697542 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017745 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014591 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.806975 21.958917 2 0.843045 22.940423 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.112039477822975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3346 % Double Excitation Contribution (+/-): 0.0979 % / 0.5675 % ||T1||/||T2|| : 12.2185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700200 | | 3 2 | 1 1 | 3 | | 0.700200 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016699 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0035 % Double Excitation Contribution (+/-): 0.1560 % / 0.8405 % ||T1||/||T2|| : 9.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.700630 | | 3 2 | 1 1 | 3 | | 0.700630 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.023693 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.027028 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.027028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019965 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.806975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807015 21.960007 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.148069086262865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3357 % Double Excitation Contribution (+/-): 0.0978 % / 0.5665 % ||T1||/||T2|| : 12.2283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700204 | | 3 2 | 1 1 | 3 | | 0.700204 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016672 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016301 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.7941919551 Total MP2 energy: -459.9379470505 Total CC2 energy: -459.9382453504 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6057437 | 16.48312 | 132945.373 | 97.16 | | ^1A1 | 2 | 0.8185403 | 22.27362 | 179648.838 | 97.89 | | ^1A1 | 3 | 0.8506036 | 23.14610 | 186685.918 | 98.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5840415 | 15.89258 | 128182.289 | 99.19 | | ^3A1 | 2 | 0.7209507 | 19.61807 | 158230.382 | 99.57 | | ^3A1 | 3 | 0.7676150 | 20.88787 | 168472.026 | 99.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4174704 | 11.35995 | 91624.154 | 97.96 | | ^1B1 | 2 | 0.6235614 | 16.96797 | 136855.915 | 98.52 | | ^1B1 | 3 | 0.8599370 | 23.40008 | 188734.354 | 97.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4022900 | 10.94687 | 88292.444 | 99.36 | | ^3B1 | 2 | 0.5712728 | 15.54512 | 125379.880 | 99.65 | | ^3B1 | 3 | 0.8305540 | 22.60052 | 182285.530 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4174704 | 11.35995 | 91624.154 | 97.96 | | ^1B2 | 2 | 0.6235614 | 16.96797 | 136855.915 | 98.52 | | ^1B2 | 3 | 0.8599370 | 23.40008 | 188734.354 | 97.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4022900 | 10.94687 | 88292.444 | 99.36 | | ^3B2 | 2 | 0.5712728 | 15.54512 | 125379.880 | 99.65 | | ^3B2 | 3 | 0.8305540 | 22.60052 | 182285.530 | 99.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8499340 | 23.12788 | 186538.947 | 98.61 | | ^1A2 | 2 | 0.8506034 | 23.14610 | 186685.875 | 98.60 | | ^1A2 | 3 | 0.9322589 | 25.36806 | 204607.182 | 98.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8127264 | 22.11541 | 178372.815 | 99.64 | | ^3A2 | 2 | 0.8524699 | 23.19689 | 187095.512 | 99.59 | | ^3A2 | 3 | 0.8910564 | 24.24688 | 195564.264 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3325016562 2 ^1A1 -459.1197050080 3 ^1A1 -459.0876417122 1 ^3A1 -459.3542038645 2 ^3A1 -459.2172946784 3 ^3A1 -459.1706303142 1 ^1B1 -459.5207749819 2 ^1B1 -459.3146839151 3 ^1B1 -459.0783083533 1 ^3B1 -459.5359553693 2 ^3B1 -459.3669725793 3 ^3B1 -459.1076913569 1 ^1B2 -459.5207749819 2 ^1B2 -459.3146839151 3 ^1B2 -459.0783083533 1 ^3B2 -459.5359553693 2 ^3B2 -459.3669725793 3 ^3B2 -459.1076913569 1 ^1A2 -459.0883113601 2 ^1A2 -459.0876419107 3 ^1A2 -459.0059864235 1 ^3A2 -459.1255189967 2 ^3A2 -459.0857754665 3 ^3A2 -459.0471889910 Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9382453504 Total CCSD energy: -459.9530636202 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5970913 | 16.24768 | 131046.387 | 95.43 | | ^1A1 | 2 | 0.8084964 | 22.00031 | 177444.449 | 95.87 | | ^1A1 | 3 | 0.8455628 | 23.00893 | 185579.582 | 97.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5767314 | 15.69366 | 126577.904 | 98.79 | | ^3A1 | 2 | 0.7154708 | 19.46895 | 157027.680 | 99.25 | | ^3A1 | 3 | 0.7656774 | 20.83514 | 168046.770 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4144299 | 11.27721 | 90956.847 | 97.11 | | ^1B1 | 2 | 0.6198988 | 16.86830 | 136052.050 | 97.48 | | ^1B1 | 3 | 0.8505031 | 23.14337 | 186663.845 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3997978 | 10.87905 | 87745.483 | 99.17 | | ^3B1 | 2 | 0.5690483 | 15.48459 | 124891.670 | 99.47 | | ^3B1 | 3 | 0.8230054 | 22.39512 | 180628.803 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4144299 | 11.27721 | 90956.847 | 97.11 | | ^1B2 | 2 | 0.6198988 | 16.86830 | 136052.050 | 97.48 | | ^1B2 | 3 | 0.8505031 | 23.14337 | 186663.845 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3997978 | 10.87905 | 87745.483 | 99.17 | | ^3B2 | 2 | 0.5690483 | 15.48459 | 124891.670 | 99.47 | | ^3B2 | 3 | 0.8230054 | 22.39512 | 180628.803 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8437568 | 22.95979 | 185183.206 | 97.21 | | ^1A2 | 2 | 0.8455627 | 23.00893 | 185579.563 | 97.20 | | ^1A2 | 3 | 0.9267692 | 25.21867 | 203402.320 | 97.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8090595 | 22.01563 | 177568.035 | 99.38 | | ^3A2 | 2 | 0.8450209 | 22.99419 | 185460.646 | 99.14 | | ^3A2 | 3 | 0.8876831 | 24.15509 | 194823.913 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3559723417 2 ^1A1 -459.1445672128 3 ^1A1 -459.1075008214 1 ^3A1 -459.3763322505 2 ^3A1 -459.2375928600 3 ^3A1 -459.1873861921 1 ^1B1 -459.5386337284 2 ^1B1 -459.3331648613 3 ^1B1 -459.1025605534 1 ^3B1 -459.5532657770 2 ^3B1 -459.3840152948 3 ^3B1 -459.1300582302 1 ^1B2 -459.5386337284 2 ^1B2 -459.3331648613 3 ^1B2 -459.1025605534 1 ^3B2 -459.5532657770 2 ^3B2 -459.3840152948 3 ^3B2 -459.1300582302 1 ^1A2 -459.1093068409 2 ^1A2 -459.1075009051 3 ^1A2 -459.0262944522 1 ^3A2 -459.1440041147 2 ^3A2 -459.1080427349 3 ^3A2 -459.0653805512 Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9530636202 Total CC3 energy: -459.9550845319 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5959301 | 16.21608 | 130791.548 | 94.89 | | ^1A1 | 2 | 0.8070884 | 21.96199 | 177135.425 | 95.54 | | ^1A1 | 3 | 0.8433643 | 22.94911 | 185097.076 | 97.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5758280 | 15.66908 | 126379.635 | 98.66 | | ^3A1 | 2 | 0.7144671 | 19.44164 | 156807.406 | 99.20 | | ^3A1 | 3 | 0.7642110 | 20.79524 | 167724.927 | 99.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4133963 | 11.24909 | 90730.010 | 96.86 | | ^1B1 | 2 | 0.6179471 | 16.81519 | 135623.702 | 97.35 | | ^1B1 | 3 | 0.8491376 | 23.10621 | 186364.158 | 95.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3988975 | 10.85455 | 87547.871 | 99.10 | | ^3B1 | 2 | 0.5675472 | 15.44375 | 124562.222 | 99.44 | | ^3B1 | 3 | 0.8219183 | 22.36554 | 180390.220 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4133963 | 11.24909 | 90730.010 | 96.86 | | ^1B2 | 2 | 0.6179471 | 16.81519 | 135623.702 | 97.35 | | ^1B2 | 3 | 0.8491376 | 23.10621 | 186364.158 | 95.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3988975 | 10.85455 | 87547.871 | 99.10 | | ^3B2 | 2 | 0.5675472 | 15.44375 | 124562.222 | 99.44 | | ^3B2 | 3 | 0.8219183 | 22.36554 | 180390.220 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8417535 | 22.90528 | 184743.543 | 97.05 | | ^1A2 | 2 | 0.8433651 | 22.94913 | 185097.247 | 96.85 | | ^1A2 | 3 | 0.9247891 | 25.16479 | 202967.754 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8070154 | 21.96001 | 177119.416 | 99.34 | | ^3A2 | 2 | 0.8430451 | 22.94042 | 185027.001 | 99.00 | | ^3A2 | 3 | 0.8858766 | 24.10593 | 194427.428 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3591543876 2 ^1A1 -459.1479961446 3 ^1A1 -459.1117201910 1 ^3A1 -459.3792565405 2 ^3A1 -459.2406174142 3 ^3A1 -459.1908735267 1 ^1B1 -459.5416881849 2 ^1B1 -459.3371374709 3 ^1B1 -459.1059469408 1 ^3B1 -459.5561870773 2 ^3B1 -459.3875372843 3 ^3B1 -459.1331662056 1 ^1B2 -459.5416881849 2 ^1B2 -459.3371374709 3 ^1B2 -459.1059469408 1 ^3B2 -459.5561870773 2 ^3B2 -459.3875372843 3 ^3B2 -459.1331662056 1 ^1A2 -459.1133310049 2 ^1A2 -459.1117194127 3 ^1A2 -459.0302953912 1 ^3A2 -459.1480690863 2 ^3A2 -459.1120394778 3 ^3A2 -459.0692079816 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 114.497 48.339 Date and time (Linux) : Thu Jan 16 08:26:17 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 55 seconds Total wall time used in DALTON: 48.40 seconds Date and time (Linux) : Thu Jan 16 08:26:17 2020 Host name : nazare094.cluster